Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549890
Preview
| Coordinates | 1549890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H54 B Co F24 O P3 |
|---|---|
| Calculated formula | C79 H54 B Co F24 O P3 |
| SMILES | [Co]1234([P](c5c(C3([C]4(=[O]2)c2ccccc2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc5)(c1ccccc1)c1ccccc1)[P](C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Synthesis and reactivity of a PC<sub>carbene</sub>P cobalt(i) complex: the missing link in the cobalt PXP pincer series (X = B, C, N). |
| Authors of publication | Sung, Simon; Wang, Qingyang; Krämer, Tobias; Young, Rowan D. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 43 |
| Pages of publication | 8234 - 8241 |
| a | 14.313 ± 0.001 Å |
| b | 28.967 ± 0.002 Å |
| c | 18.3198 ± 0.0012 Å |
| α | 90° |
| β | 104.992 ± 0.005° |
| γ | 90° |
| Cell volume | 7336.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1972 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1765 |
| Weighted residual factors for all reflections included in the refinement | 0.2557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228685 (current) | 2019-11-17 | cif/ Updating files of 1549887, 1549888, 1549889, 1549890, 1549891, 1549892, 1549893, 1549894, 1549895, 1549896, 1549897 Original log message: Adding full bibliography for 1549887--1549897.cif. |
1549890.cif |
| 210506 | 2018-09-07 | cif/ Adding structures of 1549887, 1549888, 1549889, 1549890, 1549891, 1549892, 1549893, 1549894, 1549895, 1549896, 1549897 via cif-deposit CGI script. |
1549890.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.